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Computational Chemistry

Jeremy Harvey

March 2018

ISBN: 9780198755500

152 pages
Paperback
246x189mm

In Stock

Oxford Chemistry Primers

Price: £19.99

Oxford Chemistry Primers are a series of accessible, concise texts that introduce students to a diverse range of important topics in modern chemistry.

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Description

The powerful and versatile applications of computational chemistry are covered succinctly and clearly in this primer, making it an ideal introduction for those new to the field.

  • Focused introductions designed to give students an in-depth understanding of a diverse range of important topics in modern chemistry
  • Frequent diagrams and margin notes support students in their learning
  • Questions at the end of every chapter and interactive online questions encourage active learning and promote deep understanding
  • The diverse applications of computational chemistry are demonstrated through frequent worked examples

About the Author(s)

Jeremy Harvey, Professor of Quantum Chemistry, Chemistry Department, KU Leuven, Belgium

Jeremy Harvey studied Chemistry, obtaining his 'Licence' and Doctorate at UC Louvain in Louvain-la-Neuve, Belgium. His doctoral thesis (1995) was in the area of experimental mechanistic organic chemistry. During postdoctoral periods in Germany and Israel, he became increasingly interested in computational chemistry, and since starting his independent research career in Bristol (1999) has worked in this area, mainly using electronic structure theory methods to shed light on experimental observations and to suggest new experiments. In 2014, he moved from Bristol to a position as Professor of Quantum Chemistry at KU Leuven.

Table of Contents

    1: Computation and Computers in Chemistry
    2: Quantum Chemistry
    3: Quantum Chemical Methods
    4: Molecular Mechanics Methods
    5: Geometry Optimization
    6: Dynamics Methods
    7: Rate Constants and Equilibria
    8: Hybrid and Multi-Scale Methods
    9: Conclusions

Additional Resources

The Online Resource Centre to accompany Computational Chemistry features:

For registered adopters of the text:
· Figures from the book available to download

For students:
· Full worked solutions to the end-of-chapter exercises
· Multiple-choice questions for self-directed learning

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